[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C20H28N6O4 — CID 154616496

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C20H28N6O4/c1-20(6-7-20)22-19(28)30-14-5-4-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-3)25-26(16)2/h9-10,12,14H,4-8,11H2,1-3H3,(H,22,28)(H2,21,23,24,27)/t12-,14+/m0/s1
InChIKeyCBJJFDXVIBAIJJ-GXTWGEPZSA-N
MW416.48 g/mol
LogP2.46
Rot. Bonds7

About [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 154616496) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID154616496
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C20H28N6O4/c1-20(6-7-20)22-19(28)30-14-5-4-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-3)25-26(16)2/h9-10,12,14H,4-8,11H2,1-3H3,(H,22,28)(H2,21,23,24,27)/t12-,14+/m0/s1
InChIKeyCBJJFDXVIBAIJJ-GXTWGEPZSA-N
XLogP2.46
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.46
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-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 154616496) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is CBJJFDXVIBAIJJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-20(6-7-20)22-19(28)30-14-5-4-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-3)25-26(16)2/h9-10,12,14H,4-8,11H2,1-3H3,(H,22,28)(H2,21,23,24,27)/t12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 416.48 g/mol, XLogP of 2.46, 7 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-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 154616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).