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

C20H30N6O4 — CID 155041018

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)n(C)n1
InChIInChI=1S/C20H30N6O4/c1-20(2,3)22-19(28)30-14-7-6-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-5)25-26(16)4/h9-10,12,14H,6-8,11H2,1-5H3,(H,22,28)(H2,21,23,24,27)/t12-,14+/m0/s1
InChIKeyRZXGXEDWHHMVMJ-GXTWGEPZSA-N
MW418.50 g/mol
LogP2.70
Rot. Bonds6

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

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 155041018) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID155041018
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)n(C)n1
InChIInChI=1S/C20H30N6O4/c1-20(2,3)22-19(28)30-14-7-6-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-5)25-26(16)4/h9-10,12,14H,6-8,11H2,1-5H3,(H,22,28)(H2,21,23,24,27)/t12-,14+/m0/s1
InChIKeyRZXGXEDWHHMVMJ-GXTWGEPZSA-N
XLogP2.70
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.70
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-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 155041018) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is COCc1cc(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-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is RZXGXEDWHHMVMJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-20(2,3)22-19(28)30-14-7-6-12(8-14)15-10-17(24-23-15)21-18(27)16-9-13(11-29-5)25-26(16)4/h9-10,12,14H,6-8,11H2,1-5H3,(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-tert-butylcarbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 418.50 g/mol, XLogP of 2.70, 6 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-tert-butylcarbamate is sourced from PubChem (CID 155041018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).