N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide

C26H32N6O3 — CID 42362452

IUPACN-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1
InChIInChI=1S/C26H32N6O3/c1-31(17-24-22-5-3-2-4-6-23(22)29-30-24)26(34)19-7-9-21(10-8-19)32-16-20(15-27-32)28-25(33)18-11-13-35-14-12-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,33)(H,29,30)
InChIKeySFEMCPAFGGYLFV-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.50
Rot. Bonds6

About N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide

N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide (PubChem CID 42362452) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide
PubChem CID42362452
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1
InChIInChI=1S/C26H32N6O3/c1-31(17-24-22-5-3-2-4-6-23(22)29-30-24)26(34)19-7-9-21(10-8-19)32-16-20(15-27-32)28-25(33)18-11-13-35-14-12-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,33)(H,29,30)
InChIKeySFEMCPAFGGYLFV-UHFFFAOYSA-N
XLogP3.50
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 42170626
2,4-dimethyl-N-[1-[4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]benzamide
CID 42276002
N-methyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 42274009
N-[1-[4-[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide
CID 45200035
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
CID 135090165
3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
CID 72922280
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 26396856
(3S)-N-[1-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 42439723
N-[1-[4-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide
CID 42437402
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72878273
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 154820699
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172668754

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide (CID 42362452) is N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide is CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1.
What is the InChIKey of N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide?
The InChIKey is SFEMCPAFGGYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-31(17-24-22-5-3-2-4-6-23(22)29-30-24)26(34)19-7-9-21(10-8-19)32-16-20(15-27-32)28-25(33)18-11-13-35-14-12-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,33)(H,29,30).
What are the key properties of N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide?
N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)carbamoyl]phenyl]pyrazol-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 42362452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).