phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C29H30N6O3 — CID 70654709

IUPACphenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)24-13-11-23(12-14-24)28(36)31-27-19-26(32-33-27)22-9-7-21(8-10-22)20-30-29(37)38-25-5-3-2-4-6-25/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36)
InChIKeyVQWQMCSERGTZMF-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.37
Rot. Bonds7

About phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654709) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70654709
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Namephenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)24-13-11-23(12-14-24)28(36)31-27-19-26(32-33-27)22-9-7-21(8-10-22)20-30-29(37)38-25-5-3-2-4-6-25/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36)
InChIKeyVQWQMCSERGTZMF-UHFFFAOYSA-N
XLogP4.37
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654709) is phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is VQWQMCSERGTZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)24-13-11-23(12-14-24)28(36)31-27-19-26(32-33-27)22-9-7-21(8-10-22)20-30-29(37)38-25-5-3-2-4-6-25/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36).
What are the key properties of phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 510.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).