N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

C22H29N5O3 — CID 59143421

IUPACN-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1nc(-c2ccccc2)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C22H29N5O3/c1-25-20(16-19(24-25)17-6-3-2-4-7-17)23-22(29)27-11-5-10-26(12-13-27)21(28)18-8-14-30-15-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,23,29)
InChIKeyOWPLYDUNWAIOQW-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.58
Rot. Bonds3

About N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143421) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143421
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCn1nc(-c2ccccc2)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C22H29N5O3/c1-25-20(16-19(24-25)17-6-3-2-4-7-17)23-22(29)27-11-5-10-26(12-13-27)21(28)18-8-14-30-15-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,23,29)
InChIKeyOWPLYDUNWAIOQW-UHFFFAOYSA-N
XLogP2.58
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 59143421) is N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is Cn1nc(-c2ccccc2)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OWPLYDUNWAIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-25-20(16-19(24-25)17-6-3-2-4-7-17)23-22(29)27-11-5-10-26(12-13-27)21(28)18-8-14-30-15-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,23,29).
What are the key properties of N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3-phenylpyrazol-5-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).