[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C31H48N6O3 — CID 166118157

IUPAC[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESC#CCCCCCCCCCn1cc(C(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC(C)C)C3)nn2C(C)(C)C)cn1
InChIInChI=1S/C31H48N6O3/c1-7-8-9-10-11-12-13-14-15-18-36-22-25(21-32-36)29(38)34-28-20-27(35-37(28)31(4,5)6)24-16-17-26(19-24)40-30(39)33-23(2)3/h1,20-24,26H,8-19H2,2-6H3,(H,33,39)(H,34,38)/t24-,26+/m1/s1
InChIKeyZWFPNFDRFLTOAI-RSXGOPAZSA-N
MW552.76 g/mol
LogP6.61
Rot. Bonds14

About [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 166118157) has the molecular formula C31H48N6O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID166118157
Molecular FormulaC31H48N6O3
Molecular Weight552.76 g/mol
Exact Mass552.38
IUPAC Name[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESC#CCCCCCCCCCn1cc(C(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC(C)C)C3)nn2C(C)(C)C)cn1
InChIInChI=1S/C31H48N6O3/c1-7-8-9-10-11-12-13-14-15-18-36-22-25(21-32-36)29(38)34-28-20-27(35-37(28)31(4,5)6)24-16-17-26(19-24)40-30(39)33-23(2)3/h1,20-24,26H,8-19H2,2-6H3,(H,33,39)(H,34,38)/t24-,26+/m1/s1
InChIKeyZWFPNFDRFLTOAI-RSXGOPAZSA-N
XLogP6.61
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 166118157) is [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is C#CCCCCCCCCCn1cc(C(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)NC(C)C)C3)nn2C(C)(C)C)cn1.
What is the InChIKey of [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is ZWFPNFDRFLTOAI-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H48N6O3/c1-7-8-9-10-11-12-13-14-15-18-36-22-25(21-32-36)29(38)34-28-20-27(35-37(28)31(4,5)6)24-16-17-26(19-24)40-30(39)33-23(2)3/h1,20-24,26H,8-19H2,2-6H3,(H,33,39)(H,34,38)/t24-,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 552.76 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 166118157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).