(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide

C25H29N5O3S — CID 118737138

IUPAC(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
InChIInChI=1S/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/m1/s1
InChIKeySDZFNFGEAWBFTM-DVKBMCPXSA-N
MW479.61 g/mol
LogP3.40
Rot. Bonds5

About (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide (PubChem CID 118737138) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
PubChem CID118737138
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
InChIInChI=1S/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/m1/s1
InChIKeySDZFNFGEAWBFTM-DVKBMCPXSA-N
XLogP3.40
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide with MolForge

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Related Compounds

Gne-9822
CID 74983355
(4as,5ar)-N-{1-[(R)-[(2r)-1,1-Dioxidotetrahydro-2h-Thiopyran-2-Yl](Phenyl)methyl]-1h-Pyrazol-4-Yl}-5,5-Difluoro-5a-Methyl-1,4,4a,5,5a,6-Hexahydrocyclopropa[f]indazole-3-Carboxamide
CID 91754231
5a-methyl-N-[1-(2-methylsulfonyl-1-pyridin-3-ylethyl)pyrazol-4-yl]-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
CID 73293781
N-(1-benzylpyrazol-4-yl)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 73293782
N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73294162
N-[1-[(1R)-2-(dimethylamino)-1-phenylethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90645541
N-[1-[(1S)-3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90645544
6,6-dimethyl-N-[1-[(S)-phenyl(piperidin-4-yl)methyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90645546
N-[1-[(S)-(1,1-dioxothiolan-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118737132
N-[1-[(S)-(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118737133
N-[1-[(R)-(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118737134
N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118737135

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?
The IUPAC name of (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide (CID 118737138) is (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide.
What is the SMILES notation for (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?
The canonical SMILES for (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?
The InChIKey is SDZFNFGEAWBFTM-DVKBMCPXSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/m1/s1.
What are the key properties of (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-N-[1-[(S)-(1,1-dioxothian-4-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 118737138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).