tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate

C25H30N6O3 — CID 58866886

IUPACtert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4ccncc4)n[nH]3)cc2)C1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-14-31(16-20)19-7-5-18(6-8-19)27-23(32)22-15-21(28-29-22)17-9-12-26-13-10-17/h5-10,12-13,15,20H,11,14,16H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPBZXSWCLTVCCLT-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 58866886) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID58866886
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nametert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4ccncc4)n[nH]3)cc2)C1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-14-31(16-20)19-7-5-18(6-8-19)27-23(32)22-15-21(28-29-22)17-9-12-26-13-10-17/h5-10,12-13,15,20H,11,14,16H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPBZXSWCLTVCCLT-UHFFFAOYSA-N
XLogP4.17
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate (CID 58866886) is tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4ccncc4)n[nH]3)cc2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PBZXSWCLTVCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-14-31(16-20)19-7-5-18(6-8-19)27-23(32)22-15-21(28-29-22)17-9-12-26-13-10-17/h5-10,12-13,15,20H,11,14,16H2,1-4H3,(H,27,32)(H,28,29).
What are the key properties of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58866886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).