2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide

C21H29N5O4 — CID 68568421

IUPAC2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide
SMILESNC(=O)CN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO
InChIInChI=1S/C21H29N5O4/c22-20(28)14-26(13-15-4-1-2-5-15)21(29)25-18-7-6-16(17-11-23-24-12-17)10-19(18)30-9-3-8-27/h6-7,10-12,15,27H,1-5,8-9,13-14H2,(H2,22,28)(H,23,24)(H,25,29)
InChIKeyPCCBLYGFKUQQNQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.35
Rot. Bonds10

About 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide

2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide (PubChem CID 68568421) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound Name2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide
PubChem CID68568421
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide
SMILESNC(=O)CN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO
InChIInChI=1S/C21H29N5O4/c22-20(28)14-26(13-15-4-1-2-5-15)21(29)25-18-7-6-16(17-11-23-24-12-17)10-19(18)30-9-3-8-27/h6-7,10-12,15,27H,1-5,8-9,13-14H2,(H2,22,28)(H,23,24)(H,25,29)
InChIKeyPCCBLYGFKUQQNQ-UHFFFAOYSA-N
XLogP2.35
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide (CID 68568421) is 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide is NC(=O)CN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO.
What is the InChIKey of 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is PCCBLYGFKUQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c22-20(28)14-26(13-15-4-1-2-5-15)21(29)25-18-7-6-16(17-11-23-24-12-17)10-19(18)30-9-3-8-27/h6-7,10-12,15,27H,1-5,8-9,13-14H2,(H2,22,28)(H,23,24)(H,25,29).
What are the key properties of 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide?
2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 415.49 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 68568421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).