[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

C19H28N6O4 — CID 154616693

IUPAC[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCOc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H28N6O4/c1-19(2,3)21-18(27)29-12-7-6-11(8-12)13-9-15(23-22-13)20-17(26)14-10-16(28-5)24-25(14)4/h9-12H,6-8H2,1-5H3,(H,21,27)(H2,20,22,23,26)/t11-,12+/m0/s1
InChIKeyYXACOFLWKANONI-NWDGAFQWSA-N
MW404.47 g/mol
LogP2.56
Rot. Bonds5

About [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 154616693) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID154616693
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCOc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H28N6O4/c1-19(2,3)21-18(27)29-12-7-6-11(8-12)13-9-15(23-22-13)20-17(26)14-10-16(28-5)24-25(14)4/h9-12H,6-8H2,1-5H3,(H,21,27)(H2,20,22,23,26)/t11-,12+/m0/s1
InChIKeyYXACOFLWKANONI-NWDGAFQWSA-N
XLogP2.56
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 154616693) is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is COc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is YXACOFLWKANONI-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-19(2,3)21-18(27)29-12-7-6-11(8-12)13-9-15(23-22-13)20-17(26)14-10-16(28-5)24-25(14)4/h9-12H,6-8H2,1-5H3,(H,21,27)(H2,20,22,23,26)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 404.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 154616693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).