4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide

C21H29N5O3 — CID 71461019

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C21H29N5O3/c1-16(27)26-12-4-11-25(13-14-26)10-3-5-21(28)22-20-15-19(23-24-20)17-6-8-18(29-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyPVOBJLKCTFQMOG-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.36
Rot. Bonds7

About 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide

4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide (PubChem CID 71461019) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
PubChem CID71461019
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C21H29N5O3/c1-16(27)26-12-4-11-25(13-14-26)10-3-5-21(28)22-20-15-19(23-24-20)17-6-8-18(29-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyPVOBJLKCTFQMOG-UHFFFAOYSA-N
XLogP2.36
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide (CID 71461019) is 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide is COc1ccc(-c2cc(NC(=O)CCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The InChIKey is PVOBJLKCTFQMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-16(27)26-12-4-11-25(13-14-26)10-3-5-21(28)22-20-15-19(23-24-20)17-6-8-18(29-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide has a molecular weight of 399.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 71461019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).