N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

C27H32N4O3 — CID 118473448

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H32N4O3/c1-19(29-27(32)22-15-28-30(2)16-22)21-5-9-25(10-6-21)34-26-13-14-31(17-26)23-7-11-24(12-8-23)33-18-20-3-4-20/h5-12,15-16,19-20,26H,3-4,13-14,17-18H2,1-2H3,(H,29,32)/t19-,26+/m0/s1
InChIKeyNGPKXMWYJRESTK-AFMDSPMNSA-N
MW460.58 g/mol
LogP4.36
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 118473448) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID118473448
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H32N4O3/c1-19(29-27(32)22-15-28-30(2)16-22)21-5-9-25(10-6-21)34-26-13-14-31(17-26)23-7-11-24(12-8-23)33-18-20-3-4-20/h5-12,15-16,19-20,26H,3-4,13-14,17-18H2,1-2H3,(H,29,32)/t19-,26+/m0/s1
InChIKeyNGPKXMWYJRESTK-AFMDSPMNSA-N
XLogP4.36
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-4-carboxamide
CID 118557462
1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086787
1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086930
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 71087429
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442212
N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 118730173
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086772
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 71620938
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442154
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 73603545
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 73603546
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 89669087

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 118473448) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NGPKXMWYJRESTK-AFMDSPMNSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19(29-27(32)22-15-28-30(2)16-22)21-5-9-25(10-6-21)34-26-13-14-31(17-26)23-7-11-24(12-8-23)33-18-20-3-4-20/h5-12,15-16,19-20,26H,3-4,13-14,17-18H2,1-2H3,(H,29,32)/t19-,26+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118473448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).