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

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

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Related Compounds

US10022354, Example 123
CID 121279532
US10022354, Example 168
CID 132070206
US10022354, Example 27
CID 121279544
N-cyclopropyl-1-[1-[[5-(2-methylpropyl)-1H-pyrazol-3-yl]-oxomethyl]-4-piperidinyl]-4-piperidinecarboxamide
CID 16189049
2-methyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]propanamide
CID 137634783
US10022354, Example 124
CID 121279533
US10022354, Example 125
CID 121279534
US10022354, Example 171
CID 121279614
US10022354, Example 154
CID 121279721
US10022354, Example 153
CID 121279741
US10022354, Example 219
CID 132070228
US10022354, Example 145
CID 132070196

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).