N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C21H35N5O3 — CID 110123178

IUPACN-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC2(O)CCCN(C(=O)c3cc(C(C)C)[nH]n3)CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-15(2)18-13-19(24-23-18)20(28)26-9-4-7-21(29,8-12-26)14-25-10-5-17(6-11-25)22-16(3)27/h13,15,17,29H,4-12,14H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyYTBHUXFAMDDSBV-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.49
Rot. Bonds5

About N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 110123178) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID110123178
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC2(O)CCCN(C(=O)c3cc(C(C)C)[nH]n3)CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-15(2)18-13-19(24-23-18)20(28)26-9-4-7-21(29,8-12-26)14-25-10-5-17(6-11-25)22-16(3)27/h13,15,17,29H,4-12,14H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyYTBHUXFAMDDSBV-UHFFFAOYSA-N
XLogP1.49
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 110123178) is N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(CC2(O)CCCN(C(=O)c3cc(C(C)C)[nH]n3)CC2)CC1.
What is the InChIKey of N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is YTBHUXFAMDDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-15(2)18-13-19(24-23-18)20(28)26-9-4-7-21(29,8-12-26)14-25-10-5-17(6-11-25)22-16(3)27/h13,15,17,29H,4-12,14H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 110123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).